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Univ. Paris-Saclay
Theory as a guidance for the interpretation and planning of experiments
Theoretical Chemistry Group, Rudjer Boskovic Institute
Mardi 15/03/2011, 15:30
NIMBE Bât 522, p 138, CEA-Saclay

A brief overview of the recent and current work of the Theoretical Chemistry Group at Rudjer Boskovic Institute will be given. The topics covered include quantum chemical modeling of the electronic and spectroscopic properties of hydrogen bonded systems, such as tunnelling splittings in the formic acid dimer, vibrational dynamics in microsolvated DNA oligomers and the Schiff base of n-butylretinal, as well as laser pulse control of population dynamics. Examples of reaction mechanisms of glycine oxidation by the OH radical in water and hydrogen storage in titanium doped sodium alanate will be given. In the second part, our studies in secondary structure formation in small model peptides and attempts at rationalizing their IR/UV spectra will be reviewed.

Contact : clebe


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